[6-[3,4-dihydroxy-5-[3-hydroxy-6-(hydroxymethyl)-4,5-bis(2-methylbut-2-enoyloxy)oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-3-[3-hydroxy-6-(hydroxymethyl)-4,5-bis(2-methylbut-2-enoyloxy)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylbut-2-enoate

C49H72O26 — CID 156602822

About [6-[3,4-dihydroxy-5-[3-hydroxy-6-(hydroxymethyl)-4,5-bis(2-methylbut-2-enoyloxy)oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-3-[3-hydroxy-6-(hydroxymethyl)-4,5-bis(2-methylbut-2-enoyloxy)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylbut-2-enoate

[6-[3,4-dihydroxy-5-[3-hydroxy-6-(hydroxymethyl)-4,5-bis(2-methylbut-2-enoyloxy)oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-3-[3-hydroxy-6-(hydroxymethyl)-4,5-bis(2-methylbut-2-enoyloxy)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylbut-2-enoate (PubChem CID 156602822) has the molecular formula C49H72O26 and a molecular weight of 1077.09 g/mol. Its IUPAC name is [6-[3,4-dihydroxy-5-[3-hydroxy-6-(hydroxymethyl)-4,5-bis(2-methylbut-2-enoyloxy)oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-3-[3-hydroxy-6-(hydroxymethyl)-4,5-bis(2-methylbut-2-enoyloxy)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [6-[3,4-dihydroxy-5-[3-hydroxy-6-(hydroxymethyl)-4,5-bis(2-methylbut-2-enoyloxy)oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-3-[3-hydroxy-6-(hydroxymethyl)-4,5-bis(2-methylbut-2-enoyloxy)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylbut-2-enoate
• PubChem CID: 156602822
• Molecular Formula: C49H72O26
• Molecular Weight: 1077.09 g/mol
• Exact Mass: 1076.43
• IUPAC Name: [6-[3,4-dihydroxy-5-[3-hydroxy-6-(hydroxymethyl)-4,5-bis(2-methylbut-2-enoyloxy)oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-3-[3-hydroxy-6-(hydroxymethyl)-4,5-bis(2-methylbut-2-enoyloxy)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylbut-2-enoate
• SMILES: CC=C(C)C(=O)OCC1OC(OC2OC(CO)C(OC3OC(CO)C(OC(=O)C(C)=CC)C(OC(=O)C(C)=CC)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(OC(=O)C(C)=CC)C(OC(=O)C(C)=CC)C1O
• InChI: InChI=1S/C49H72O26/c1-11-20(6)41(59)64-19-28-36(74-49-34(58)40(72-45(63)24(10)15-5)38(27(18-52)67-49)70-43(61)22(8)13-3)30(54)32(56)47(68-28)75-46-31(55)29(53)35(25(16-50)65-46)73-48-33(57)39(71-44(62)23(9)14-4)37(26(17-51)66-48)69-42(60)21(7)12-2/h11-15,25-40,46-58H,16-19H2,1-10H3
• InChIKey: GFVXIWZCKBEULZ-UHFFFAOYSA-N
• XLogP: -2.16
• TPSA: 378.18 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 20
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1077.09
LogP ≤ 5	-2.16
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[3,4-dihydroxy-5-[3-hydroxy-6-(hydroxymethyl)-4,5-bis(2-methylbut-2-enoyloxy)oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-3-[3-hydroxy-6-(hydroxymethyl)-4,5-bis(2-methylbut-2-enoyloxy)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylbut-2-enoate?

The IUPAC name of [6-[3,4-dihydroxy-5-[3-hydroxy-6-(hydroxymethyl)-4,5-bis(2-methylbut-2-enoyloxy)oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-3-[3-hydroxy-6-(hydroxymethyl)-4,5-bis(2-methylbut-2-enoyloxy)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylbut-2-enoate (CID 156602822) is [6-[3,4-dihydroxy-5-[3-hydroxy-6-(hydroxymethyl)-4,5-bis(2-methylbut-2-enoyloxy)oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-3-[3-hydroxy-6-(hydroxymethyl)-4,5-bis(2-methylbut-2-enoyloxy)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylbut-2-enoate.

What is the SMILES notation for [6-[3,4-dihydroxy-5-[3-hydroxy-6-(hydroxymethyl)-4,5-bis(2-methylbut-2-enoyloxy)oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-3-[3-hydroxy-6-(hydroxymethyl)-4,5-bis(2-methylbut-2-enoyloxy)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylbut-2-enoate?

The canonical SMILES for [6-[3,4-dihydroxy-5-[3-hydroxy-6-(hydroxymethyl)-4,5-bis(2-methylbut-2-enoyloxy)oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-3-[3-hydroxy-6-(hydroxymethyl)-4,5-bis(2-methylbut-2-enoyloxy)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylbut-2-enoate is CC=C(C)C(=O)OCC1OC(OC2OC(CO)C(OC3OC(CO)C(OC(=O)C(C)=CC)C(OC(=O)C(C)=CC)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(OC(=O)C(C)=CC)C(OC(=O)C(C)=CC)C1O.

What is the InChIKey of [6-[3,4-dihydroxy-5-[3-hydroxy-6-(hydroxymethyl)-4,5-bis(2-methylbut-2-enoyloxy)oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-3-[3-hydroxy-6-(hydroxymethyl)-4,5-bis(2-methylbut-2-enoyloxy)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylbut-2-enoate?

The InChIKey is GFVXIWZCKBEULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H72O26/c1-11-20(6)41(59)64-19-28-36(74-49-34(58)40(72-45(63)24(10)15-5)38(27(18-52)67-49)70-43(61)22(8)13-3)30(54)32(56)47(68-28)75-46-31(55)29(53)35(25(16-50)65-46)73-48-33(57)39(71-44(62)23(9)14-4)37(26(17-51)66-48)69-42(60)21(7)12-2/h11-15,25-40,46-58H,16-19H2,1-10H3.

What are the key properties of [6-[3,4-dihydroxy-5-[3-hydroxy-6-(hydroxymethyl)-4,5-bis(2-methylbut-2-enoyloxy)oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-3-[3-hydroxy-6-(hydroxymethyl)-4,5-bis(2-methylbut-2-enoyloxy)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylbut-2-enoate?

[6-[3,4-dihydroxy-5-[3-hydroxy-6-(hydroxymethyl)-4,5-bis(2-methylbut-2-enoyloxy)oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-3-[3-hydroxy-6-(hydroxymethyl)-4,5-bis(2-methylbut-2-enoyloxy)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylbut-2-enoate has a molecular weight of 1077.09 g/mol, XLogP of -2.16, 20 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[3,4-dihydroxy-5-[3-hydroxy-6-(hydroxymethyl)-4,5-bis(2-methylbut-2-enoyloxy)oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-3-[3-hydroxy-6-(hydroxymethyl)-4,5-bis(2-methylbut-2-enoyloxy)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylbut-2-enoate is sourced from PubChem (CID 156602822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).